Molecule ID: mol23263

SMILES: O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2

InChI: InChI=1S/C27H44O12/c28-27(29)26-24-2-1-3-25(26)23-39-21-19-37-17-15-35-13-11-33-9-7-31-5-4-30-6-8-32-10-12-34-14-16-36-18-20-38-22-24/h1-3H,4-23H2,(H,28,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.93 AttenGpKa training set 0 » -1
3.93 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization